ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride

C29H38FN5O2 — CID 171537404

About ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride

ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride (PubChem CID 171537404) has the molecular formula C29H38FN5O2 and a molecular weight of 507.65 g/mol. Its IUPAC name is ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride.

Molecular Properties

• Compound Name: ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride
• PubChem CID: 171537404
• Molecular Formula: C29H38FN5O2
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.30
• IUPAC Name: ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride
• SMILES: CC.F.[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CCN(C)CC4)c(C)c3)c2)cc1NC
• InChI: InChI=1S/C27H31N5O2.C2H6.FH/c1-18-14-19(5-7-24(18)27(33)31-21-9-12-32(3)13-10-21)26-16-23(8-11-30-26)34-22-6-4-20(17-28)25(15-22)29-2;1-2;/h4-8,11,14-17,21,28-29H,9-10,12-13H2,1-3H3,(H,31,33);1-2H3;1H/b28-17+
• InChIKey: PDCVRGHHTWKXCW-YNYFDJGQSA-N
• XLogP: 5.89
• TPSA: 90.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride?

The IUPAC name of ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride (CID 171537404) is ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride.

What is the SMILES notation for ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride?

The canonical SMILES for ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride is CC.F.[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CCN(C)CC4)c(C)c3)c2)cc1NC.

What is the InChIKey of ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride?

The InChIKey is PDCVRGHHTWKXCW-YNYFDJGQSA-N. The full InChI is InChI=1S/C27H31N5O2.C2H6.FH/c1-18-14-19(5-7-24(18)27(33)31-21-9-12-32(3)13-10-21)26-16-23(8-11-30-26)34-22-6-4-20(17-28)25(15-22)29-2;1-2;/h4-8,11,14-17,21,28-29H,9-10,12-13H2,1-3H3,(H,31,33);1-2H3;1H/b28-17+;;.

What are the key properties of ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride?

ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride has a molecular weight of 507.65 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride is sourced from PubChem (CID 171537404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).